Information card for entry 2209153

Structure parameters

• Chemical name: N-(3,5-Dimethoxybenzylidene)-2-(methylsulfanyl)aniline
• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: CSc1ccccc1/N=C/c1cc(cc(c1)OC)OC
• Title of publication: <i>N</i>-(3,5-Dimethoxybenzylidene)-2-(methylsulfanyl)aniline
• Authors of publication: Hamaker, Christopher G.; Halbach, Dominic P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2149 - o2150
• a: 7.7704 ± 0.0018 Å
• b: 7.8397 ± 0.0009 Å
• c: 12.0141 ± 0.0015 Å
• α: 90°
• β: 100.23 ± 0.014°
• γ: 90°
• Cell volume: 720.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes